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GdZnSi

Alexandria ALEX

Alex-ID: agm002243129 · Space group: P6_3/mmc (#194)

Basic Information

Formula
GdZnSi
Alex-ID
agm002243129
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
120.96
ų
Cell a
4.1398
Å
Cell b
4.1398
Å
Cell c
8.1504
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdZnSi
Zn
2.00 · 33.3%
Gd
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.6229
eV/atom
Corrected total energy
-45.3015
eV
Raw total energy
-45.3015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
5.1656
Total magnetisation
14.6281
μB

Additional Information

Prototype ID

ABC_16_spg194

Decomposition

GdZnSi

Computed at

2018-12-07 12:35:46

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002243129).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002243129
data_agm002243129
_cell_length_a     4.13977
_cell_length_b     4.13977
_cell_length_c     8.15035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       120.96497
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zn1 Zn 0.66667 0.33333 0.75000 1.00000
  Zn2 Zn 0.33333 0.66667 0.25000 1.00000
  Gd1 Gd 0.00000 0.00000 0.50000 1.00000
  Gd2 Gd 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.33333 0.66667 0.75000 1.00000
  Si2 Si 0.66667 0.33333 0.25000 1.00000
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